ChemSpider 2D Image | 2-{[2-(2,4-Difluorophenoxy)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H20F2N2O3S

2-{[2-(2,4-Difluorophenoxy)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H20F2N2O3S
  • Average mass394.435 Da
  • Monoisotopic mass394.116272 Da
  • ChemSpider ID2242649

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[2-(2,4-Difluorophenoxy)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[2-(2,4-Difluorophénoxy)propanoyl]amino}-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-{[2-(2,4-Difluorphenoxy)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[2-(2,4-difluorophenoxy)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
2-[2-(2,4-difluorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(2,4-Difluoro-phenoxy)-propionylamino]-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
MFCD07182295

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 560.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.5±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 468.36
    ACD/KOC (pH 5.5): 2839.23
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 468.35
    ACD/KOC (pH 7.4): 2839.22
    Polar Surface Area: 110 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 291.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.36E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.584
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1539.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3471  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0684
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0535
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.48E-008 Pa (3.36E-010 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.2003 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.911E+004
      Log Koc:  4.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.102 (BCF = 126.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.434E+007  hours   (2.264E+006 days)
    Half-Life from Model Lake : 5.928E+008  hours   (2.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0115          1.21         1000       
   Water     6.82            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 4.54e+003 hr

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